MMsINC Database Search


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MMsINC code: MMs00350434

Type: Neutral
Formula: C₂₁H₁₂N₄O

SMILES:

o1c(ccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2)-c1ccc(cc1)C#N

InChI:

InChI=1/C21H12N4O/c22-12-14-5-7-15(8-6-14)20-10-9-17(26-20)11-16(13-23)21-24-18-3-1-2-4-19(18)25-21/h1-11H,(H,24,25)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9038 kcal/mol

Physical Properties
Molecular Weight: 336.354 g/mol	logS: -6.76832	SlogP: 4.75877	Reactive groups: 0

Topological Properties
Globularity: 0.102777	Sterimol/B1: 2.56278	Sterimol/B2: 2.64775	Sterimol/B3: 4.24073
Sterimol/B4: 9.79957	Sterimol/L: 15.9598

Surface and Volume Properties
Accessible surface: 570.806	Positive charged surface: 296.255	Negative charged surface: 274.552	Volume: 322.375
Hydrophobic surface: 392.819	Hydrophilic surface: 177.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.